(E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal

C13H20O5 — CID 101244429

IUPAC(E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal
SMILESCC[C@H]1O[C@@H]2O[C@H](/C=C/C=O)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIInChI=1S/C13H20O5/c1-4-9-13(3,16)12(2)10(15)8(6-5-7-14)17-11(12)18-9/h5-11,15-16H,4H2,1-3H3/b6-5+/t8-,9-,10+,11+,12+,13+/m1/s1
InChIKeyMPSPKMVEQZMULG-QKIHEREWSA-N
MW256.30 g/mol
LogP0.39
Rot. Bonds3

About (E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal

(E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal (PubChem CID 101244429) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal
PubChem CID101244429
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal
SMILESCC[C@H]1O[C@@H]2O[C@H](/C=C/C=O)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIInChI=1S/C13H20O5/c1-4-9-13(3,16)12(2)10(15)8(6-5-7-14)17-11(12)18-9/h5-11,15-16H,4H2,1-3H3/b6-5+/t8-,9-,10+,11+,12+,13+/m1/s1
InChIKeyMPSPKMVEQZMULG-QKIHEREWSA-N
XLogP0.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal?
The IUPAC name of (E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal (CID 101244429) is (E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal is CC[C@H]1O[C@@H]2O[C@H](/C=C/C=O)[C@H](O)[C@]2(C)[C@@]1(C)O.
What is the InChIKey of (E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal?
The InChIKey is MPSPKMVEQZMULG-QKIHEREWSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-9-13(3,16)12(2)10(15)8(6-5-7-14)17-11(12)18-9/h5-11,15-16H,4H2,1-3H3/b6-5+/t8-,9-,10+,11+,12+,13+/m1/s1.
What are the key properties of (E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal?
(E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal has a molecular weight of 256.30 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]prop-2-enal is sourced from PubChem (CID 101244429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).